ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate

C16H16O3 — CID 100962875

IUPACethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate
SMILESC/C=C1\C=C(C(=O)OCC)C(c2ccccc2)C1=O
InChIInChI=1S/C16H16O3/c1-3-11-10-13(16(18)19-4-2)14(15(11)17)12-8-6-5-7-9-12/h3,5-10,14H,4H2,1-2H3/b11-3+
InChIKeyLENAQNANIZZNBM-QDEBKDIKSA-N
MW256.30 g/mol
LogP2.79
Rot. Bonds3

About ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate

ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate (PubChem CID 100962875) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate
PubChem CID100962875
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Nameethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate
SMILESC/C=C1\C=C(C(=O)OCC)C(c2ccccc2)C1=O
InChIInChI=1S/C16H16O3/c1-3-11-10-13(16(18)19-4-2)14(15(11)17)12-8-6-5-7-9-12/h3,5-10,14H,4H2,1-2H3/b11-3+
InChIKeyLENAQNANIZZNBM-QDEBKDIKSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate
CID 123653568
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
CID 135055362
ethyl 1,3-dimethyl-6-oxo-2-phenyl-2H-pyrimidine-4-carboxylate
CID 102408068
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
CID 158970570
CID 158970570
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
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CID 4996263

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate?
The IUPAC name of ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate (CID 100962875) is ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate is C/C=C1\C=C(C(=O)OCC)C(c2ccccc2)C1=O.
What is the InChIKey of ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate?
The InChIKey is LENAQNANIZZNBM-QDEBKDIKSA-N. The full InChI is InChI=1S/C16H16O3/c1-3-11-10-13(16(18)19-4-2)14(15(11)17)12-8-6-5-7-9-12/h3,5-10,14H,4H2,1-2H3/b11-3+.
What are the key properties of ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate?
ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate is sourced from PubChem (CID 100962875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).